Dear Togo, A) Correct, C strings are null-terminated, meaning that string methods stop on the first null character regardless of buffer size.
B) You are right, of course. Shows I'm a newbie :) . But anyway, there should be a way to get at the data. It's up to the user to specify the needed information. The current Set Spacegroup dialog in Avogadro is simply inadequate. For an example, look at the screenshot from VESTA[1]. The GUI has to present available options, therefore it must know about them. What do you propose we do? Have Avogadro know about all possibilities, generate an archetypal unit cell and pass it to spglib? Or have spglib generate possible options and have Avogadro simply wrap them in a GUI? I haven't thought this through yet (it's not my immediate concern), but I'm willing to implement a GUI if someone helps me with a crystallographic point of view. C) *scratches head* Well, you know this stuff way better than I do, so if there's no way to get a Hall symbol that's not in spglib's database, I'm OK. [1]https://oblak.varlec.si/public.php?service=files&t=d431f5fb77db6a2e106ecc95eebf3b73 PS: what's the attachment policy on this list? Regards, Jure On Wednesday 05 of February 2014 23:19:37 Atsushi Togo wrote: > Dear Jure, > > I got the crystallographic database from > http://pmsl.planet.sci.kobe-u.ac.jp/~seto/?page_id=37&lang=en . > > A) I'm not very familiar with C language. For example how should I do? > "R 3 -2=c " --> "R 3 -2\"c\0 " is a safe way in C? > B) The symmetry database assumes the crystal structure is set with one > of standard origins and one of sets of axes, i.e., numerical symmetry > operations change by the choices of them. The crystal structure a user > defines may not follow a good crystallographic manner. How do you use > the database in this case? > C) I saw this. > https://github.com/openbabel/openbabel/blob/master/data/space-groups.txt#L6 > You say "They have 6 entries for P1", but this sounds for me > crystallographically very strange. Table 1 in [1] just gives cetring > information, but there is no cetring for P1. > > Best regards, > > Togo > ------------------------------------------------------------------------------ Managing the Performance of Cloud-Based Applications Take advantage of what the Cloud has to offer - Avoid Common Pitfalls. Read the Whitepaper. http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
